CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01187_s0 (1392)

Formula C₁₉H₂₉IO₂

MW 416.34

InChIKey IWRUDYQZPTVTPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.0786

PSA 26.3

MR 103.094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.32798

PM7_Total_Energy_ev -3540.51257

PM7_Electronic_Energy_ev -25597.52393

PM7_Dipole_Debye 1.44513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 408.7

PM7_COSMO_Volue_cubic_ang 447.1

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.3145133689839574

OPENEYE_Name ethyl (10~{R})-10-(2-iodophenyl)undecanoate

SMILES c1ccc(c(c1)C(C)CCCCCCCCC(=O)OCC)I

Canonical_SMILES CCOC(=O)CCCCCCCC[C@H](c1ccccc1I)C

InChI 1/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3

InChI_3D 1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:8,9,18,14,13,15,12,16,11,1,2,17,3,4,10,19,5,6,7,22,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;s14;s15;s16;s8;s5s9s17;d7;s7s18;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9.5425,6.4771,0;11.2804,8.472,0;1.2376,2.8676,0;8.675,5.9797,0;7.8075,5.4822,0;6.94,4.9848,0;6.0725,4.4874,0;5.205,3.9899,0;4.3375,3.4925,0;3.47,2.995,0;2.6025,2.4976,0;10.4129,7.9746,0;1.735,2.0001,0;10.407,5.9746,0;9.5454,7.4771,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;11.0317,8.9058,0;11.5291,8.0383,0;11.7142,8.7207,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;8.9237,5.5459,0;8.4262,6.4134,0;8.0562,5.0485,0;7.5588,5.916,0;7.1887,4.5511,0;6.6913,5.4185,0;6.3212,4.0536,0;5.8238,4.9211,0;5.4537,3.5562,0;4.9563,4.4237,0;4.5862,3.0587,0;4.0888,3.9262,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;2.3538,2.9313,0;10.6616,7.5408,0;10.1642,8.4083,0;1.9837,1.5664,0;

Duplicates DB01187_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.sdf

Formula	C₁₉H₂₉IO₂
MW	416.34
InChIKey	IWRUDYQZPTVTPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.0786
PSA	26.3
MR	103.094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.32798
PM7_Total_Energy_ev	-3540.51257
PM7_Electronic_Energy_ev	-25597.52393
PM7_Dipole_Debye	1.44513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	408.7
PM7_COSMO_Volue_cubic_ang	447.1
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.3145133689839574
OPENEYE_Name	ethyl (10~{R})-10-(2-iodophenyl)undecanoate
SMILES	c1ccc(c(c1)C(C)CCCCCCCCC(=O)OCC)I
Canonical_SMILES	CCOC(=O)CCCCCCCC[C@H](c1ccccc1I)C
InChI	1/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChI_3D	1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:8,9,18,14,13,15,12,16,11,1,2,17,3,4,10,19,5,6,7,22,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOOIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;s12;s13;s14;s15;s16;s8;s5s9s17;d7;s7s18;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9.5425,6.4771,0;11.2804,8.472,0;1.2376,2.8676,0;8.675,5.9797,0;7.8075,5.4822,0;6.94,4.9848,0;6.0725,4.4874,0;5.205,3.9899,0;4.3375,3.4925,0;3.47,2.995,0;2.6025,2.4976,0;10.4129,7.9746,0;1.735,2.0001,0;10.407,5.9746,0;9.5454,7.4771,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;11.0317,8.9058,0;11.5291,8.0383,0;11.7142,8.7207,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;8.9237,5.5459,0;8.4262,6.4134,0;8.0562,5.0485,0;7.5588,5.916,0;7.1887,4.5511,0;6.6913,5.4185,0;6.3212,4.0536,0;5.8238,4.9211,0;5.4537,3.5562,0;4.9563,4.4237,0;4.5862,3.0587,0;4.0888,3.9262,0;3.7187,2.5613,0;3.2213,3.4288,0;2.8512,2.0638,0;2.3538,2.9313,0;10.6616,7.5408,0;10.1642,8.4083,0;1.9837,1.5664,0;
Duplicates	DB01187_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01187_s0.sdf